(2R)-2-[[2-[(3-cyanophenyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methylamino]phenyl]methylamino]-3-hydroxypropanoic acid

C32H31N3O4 — CID 162670747

IUPAC(2R)-2-[[2-[(3-cyanophenyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methylamino]phenyl]methylamino]-3-hydroxypropanoic acid
SMILESCc1c(CNc2ccc(CN[C@H](CO)C(=O)O)c(OCc3cccc(C#N)c3)c2)cccc1-c1ccccc1
InChIInChI=1S/C32H31N3O4/c1-22-26(11-6-12-29(22)25-9-3-2-4-10-25)18-34-28-14-13-27(19-35-30(20-36)32(37)38)31(16-28)39-21-24-8-5-7-23(15-24)17-33/h2-16,30,34-36H,18-21H2,1H3,(H,37,38)/t30-/m1/s1
InChIKeyHWLMUXYCTGZUML-SSEXGKCCSA-N
MW521.62 g/mol
LogP5.26
Rot. Bonds12

About (2R)-2-[[2-[(3-cyanophenyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methylamino]phenyl]methylamino]-3-hydroxypropanoic acid

(2R)-2-[[2-[(3-cyanophenyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methylamino]phenyl]methylamino]-3-hydroxypropanoic acid (PubChem CID 162670747) has the molecular formula C32H31N3O4 and a molecular weight of 521.62 g/mol. Its IUPAC name is (2R)-2-[[2-[(3-cyanophenyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methylamino]phenyl]methylamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-[(3-cyanophenyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methylamino]phenyl]methylamino]-3-hydroxypropanoic acid
PubChem CID162670747
Molecular FormulaC32H31N3O4
Molecular Weight521.62 g/mol
Exact Mass521.23
IUPAC Name(2R)-2-[[2-[(3-cyanophenyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methylamino]phenyl]methylamino]-3-hydroxypropanoic acid
SMILESCc1c(CNc2ccc(CN[C@H](CO)C(=O)O)c(OCc3cccc(C#N)c3)c2)cccc1-c1ccccc1
InChIInChI=1S/C32H31N3O4/c1-22-26(11-6-12-29(22)25-9-3-2-4-10-25)18-34-28-14-13-27(19-35-30(20-36)32(37)38)31(16-28)39-21-24-8-5-7-23(15-24)17-33/h2-16,30,34-36H,18-21H2,1H3,(H,37,38)/t30-/m1/s1
InChIKeyHWLMUXYCTGZUML-SSEXGKCCSA-N
XLogP5.26
TPSA114.61 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.62
LogP ≤ 55.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[[2-[(3-cyanophenyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methylamino]phenyl]methylamino]-3-hydroxypropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[(3-cyanophenyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methylamino]phenyl]methylamino]-3-hydroxypropanoic acid?
The IUPAC name of (2R)-2-[[2-[(3-cyanophenyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methylamino]phenyl]methylamino]-3-hydroxypropanoic acid (CID 162670747) is (2R)-2-[[2-[(3-cyanophenyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methylamino]phenyl]methylamino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2R)-2-[[2-[(3-cyanophenyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methylamino]phenyl]methylamino]-3-hydroxypropanoic acid?
The canonical SMILES for (2R)-2-[[2-[(3-cyanophenyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methylamino]phenyl]methylamino]-3-hydroxypropanoic acid is Cc1c(CNc2ccc(CN[C@H](CO)C(=O)O)c(OCc3cccc(C#N)c3)c2)cccc1-c1ccccc1.
What is the InChIKey of (2R)-2-[[2-[(3-cyanophenyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methylamino]phenyl]methylamino]-3-hydroxypropanoic acid?
The InChIKey is HWLMUXYCTGZUML-SSEXGKCCSA-N. The full InChI is InChI=1S/C32H31N3O4/c1-22-26(11-6-12-29(22)25-9-3-2-4-10-25)18-34-28-14-13-27(19-35-30(20-36)32(37)38)31(16-28)39-21-24-8-5-7-23(15-24)17-33/h2-16,30,34-36H,18-21H2,1H3,(H,37,38)/t30-/m1/s1.
What are the key properties of (2R)-2-[[2-[(3-cyanophenyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methylamino]phenyl]methylamino]-3-hydroxypropanoic acid?
(2R)-2-[[2-[(3-cyanophenyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methylamino]phenyl]methylamino]-3-hydroxypropanoic acid has a molecular weight of 521.62 g/mol, XLogP of 5.26, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[(3-cyanophenyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methylamino]phenyl]methylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 162670747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).